4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 414480
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(CC(OCCC1)CN1CCCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-18-19-8-7-16(20-18)13-22-11-6-12-23-17(15-22)14-21-9-4-3-5-10-21/h7-8,17H,2-6,9-15H2,1H3
• InChIKey: YTOCSYQNRFFRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5993644
• LogD (pH = 7.4): 0.23580185
• Log P: 1.9321386
• 摩尔折射率: 93.7653 cm^3
• 极化性: 36.529934 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5